(1S)-N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;ethanol;dihydrochloride

C34H50Cl2N2O4 — CID 67184573

About (1S)-N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;ethanol;dihydrochloride

(1S)-N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;ethanol;dihydrochloride (PubChem CID 67184573) has the molecular formula C34H50Cl2N2O4 and a molecular weight of 621.69 g/mol. Its IUPAC name is (1S)-N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;ethanol;dihydrochloride.

Molecular Properties

• Compound Name: (1S)-N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;ethanol;dihydrochloride
• PubChem CID: 67184573
• Molecular Formula: C34H50Cl2N2O4
• Molecular Weight: 621.69 g/mol
• Exact Mass: 620.31
• IUPAC Name: (1S)-N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;ethanol;dihydrochloride
• SMILES: CCO.CCO.COc1ccc2c(c1)[C@@H](C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1)CCC2.Cl.Cl
• InChI: InChI=1S/C30H36N2O2.2C2H6O.2ClH/c1-21(2)23-11-16-26(17-12-23)32(20-22-9-14-25(15-10-22)31(3)4)30(33)28-8-6-7-24-13-18-27(34-5)19-29(24)28;2*1-2-3;;/h9-19,21,28H,6-8,20H2,1-5H3;2*3H,2H2,1H3;2*1H/t28-;;;;/m0..../s1
• InChIKey: BGOCPTXOZKJOOD-XGGQFZQSSA-N
• XLogP: 7.38
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;ethanol;dihydrochloride?

The IUPAC name of (1S)-N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;ethanol;dihydrochloride (CID 67184573) is (1S)-N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;ethanol;dihydrochloride.

What is the SMILES notation for (1S)-N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;ethanol;dihydrochloride?

The canonical SMILES for (1S)-N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;ethanol;dihydrochloride is CCO.CCO.COc1ccc2c(c1)[C@@H](C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1)CCC2.Cl.Cl.

What is the InChIKey of (1S)-N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;ethanol;dihydrochloride?

The InChIKey is BGOCPTXOZKJOOD-XGGQFZQSSA-N. The full InChI is InChI=1S/C30H36N2O2.2C2H6O.2ClH/c1-21(2)23-11-16-26(17-12-23)32(20-22-9-14-25(15-10-22)31(3)4)30(33)28-8-6-7-24-13-18-27(34-5)19-29(24)28;2*1-2-3;;/h9-19,21,28H,6-8,20H2,1-5H3;2*3H,2H2,1H3;2*1H/t28-;;;;/m0..../s1.

What are the key properties of (1S)-N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;ethanol;dihydrochloride?

(1S)-N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;ethanol;dihydrochloride has a molecular weight of 621.69 g/mol, XLogP of 7.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[[4-(dimethylamino)phenyl]methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide;ethanol;dihydrochloride is sourced from PubChem (CID 67184573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).